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Updated: Mar 29, 2026

Chemiluminescence-based Assays for Detection of Nitric Oxide and its Derivatives from Autoxidation and Nitrosated Compounds
Published on: February 16, 2022
Mechanism of Nitric Oxide Oxidation Reaction (2NO + O2 → 2NO2) Revisited
Oleg B Gadzhiev1,2, Stanislav K Ignatov1, Shruba Gangopadhyay3
1Department of Chemistry, N.I. Lobachevsky State University of Nizhny Novgorod , 23 Gagarin Avenue, Nizhny Novgorod 603950, Russia.
Abstract:
The reaction between molecular oxygen and two nitric oxide(II) molecules is studied with high-level ab initio wave function methods, including geometry optimizations with coupled cluster (CCSD(T,full)/cc-pCVTZ) and complete active space with second order perturbation theory levels (CASPT2/cc-pVDZ). The energy at the critical points was refined by calculations at the CCSD(T,full)/aug-cc-pCVTZ level. The controversies found in the previous theoretical studies are critically discussed and resolved. The best estimate of the activation energy is 6.47 kJ/mol.
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